(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate

C16H11Cl2N3O4 — CID 110169807

IUPAC(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate
SMILESCCn1nc(OC(=O)c2c(Cl)cccc2Cl)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H11Cl2N3O4/c1-2-20-13-7-6-9(21(23)24)8-10(13)15(19-20)25-16(22)14-11(17)4-3-5-12(14)18/h3-8H,2H2,1H3
InChIKeyKAYLUWQQXOLEBS-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.49
Rot. Bonds4

About (1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate

(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate (PubChem CID 110169807) has the molecular formula C16H11Cl2N3O4 and a molecular weight of 380.19 g/mol. Its IUPAC name is (1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate
PubChem CID110169807
Molecular FormulaC16H11Cl2N3O4
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate
SMILESCCn1nc(OC(=O)c2c(Cl)cccc2Cl)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H11Cl2N3O4/c1-2-20-13-7-6-9(21(23)24)8-10(13)15(19-20)25-16(22)14-11(17)4-3-5-12(14)18/h3-8H,2H2,1H3
InChIKeyKAYLUWQQXOLEBS-UHFFFAOYSA-N
XLogP4.49
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169664
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate
CID 110169703
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate
CID 110169592
2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine
CID 46228355
ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate
CID 110188874
(5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate
CID 110169826
1-(3-chloro-5-nitroindazol-1-yl)ethanone
CID 2777625
N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine
CID 46228401
3-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylpropan-1-amine
CID 46228354
[2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate
CID 165354265
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole
CID 46228363

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate?
The IUPAC name of (1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate (CID 110169807) is (1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate.
What is the SMILES notation for (1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate?
The canonical SMILES for (1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate is CCn1nc(OC(=O)c2c(Cl)cccc2Cl)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate?
The InChIKey is KAYLUWQQXOLEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O4/c1-2-20-13-7-6-9(21(23)24)8-10(13)15(19-20)25-16(22)14-11(17)4-3-5-12(14)18/h3-8H,2H2,1H3.
What are the key properties of (1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate?
(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate has a molecular weight of 380.19 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate is sourced from PubChem (CID 110169807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).